methyl 2-(azepane-1-sulfonyl)-6-(3-phenylprop-2-ynoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 325429
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)C#Cc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H26N2O5S2/c1-31-23(28)22-19-13-16-25(21(27)12-11-18-9-5-4-6-10-18)17-20(19)32-24(22)33(29,30)26-14-7-2-3-8-15-26/h4-6,9-10H,2-3,7-8,13-17H2,1H3
• InChIKey: XPWXSSOKEFCDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(3-phenylprop-2-ynoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(3-phenylprop-2-ynoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9876468
• LogD (pH = 7.4): 3.987647
• Log P: 3.987647
• 摩尔折射率: 124.7555 cm^3
• 极化性: 49.1222 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.9
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4